1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride

C131H166ClN29O15 — CID 158060430

About 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride

1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride (PubChem CID 158060430) has the molecular formula C131H166ClN29O15 and a molecular weight of 2422.41 g/mol. Its IUPAC name is 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride
• PubChem CID: 158060430
• Molecular Formula: C131H166ClN29O15
• Molecular Weight: 2422.41 g/mol
• Exact Mass: 2420.28
• IUPAC Name: 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride
• SMILES: CNC(=O)C1CCN(C2=NCc3nc(N4CCC(C)(CN)CC4)cnc32)c2ccccc21.CNC(=O)C1CCN(c2nn(Cc3ccc(OC)cc3)c3nc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)cnc23)c2ccccc21.COC(=O)C1CCN(c2nn(Cc3ccc(OC)cc3)c3nc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)cnc23)c2ccccc21.COc1ccc(Cn2nc(N3CCC(C(=O)O)c4ccccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1.Cl
• InChI: InChI=1S/C36H46N8O4.C36H45N7O5.C35H43N7O5.C24H31N7O.ClH/c1-35(2,3)48-34(46)39-23-36(4)16-19-42(20-17-36)29-21-38-30-31(40-29)44(22-24-11-13-25(47-6)14-12-24)41-32(30)43-18-15-27(33(45)37-5)26-9-7-8-10-28(26)43;1-35(2,3)48-34(45)38-23-36(4)16-19-41(20-17-36)29-21-37-30-31(39-29)43(22-24-11-13-25(46-5)14-12-24)40-32(30)42-18-15-27(33(44)47-6)26-9-7-8-10-28(26)42;1-34(2,3)47-33(45)37-22-35(4)15-18-40(19-16-35)28-20-36-29-30(38-28)42(21-23-10-12-24(46-5)13-11-23)39-31(29)41-17-14-26(32(43)44)25-8-6-7-9-27(25)41;1-24(15-25)8-11-30(12-9-24)20-14-27-21-18(29-20)13-28-22(21)31-10-7-17(23(32)26-2)16-5-3-4-6-19(16)31;/h7-14,21,27H,15-20,22-23H2,1-6H3,(H,37,45)(H,39,46);7-14,21,27H,15-20,22-23H2,1-6H3,(H,38,45);6-13,20,26H,14-19,21-22H2,1-5H3,(H,37,45)(H,43,44);3-6,14,17H,7-13,15,25H2,1-2H3,(H,26,32);1H
• InChIKey: DXTFILRTKGDNLX-UHFFFAOYSA-N
• XLogP: 19.39
• TPSA: 485.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 27
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2422.41
LogP ≤ 5	19.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride?

The IUPAC name of 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride (CID 158060430) is 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride.

What is the SMILES notation for 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride?

The canonical SMILES for 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride is CNC(=O)C1CCN(C2=NCc3nc(N4CCC(C)(CN)CC4)cnc32)c2ccccc21.CNC(=O)C1CCN(c2nn(Cc3ccc(OC)cc3)c3nc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)cnc23)c2ccccc21.COC(=O)C1CCN(c2nn(Cc3ccc(OC)cc3)c3nc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)cnc23)c2ccccc21.COc1ccc(Cn2nc(N3CCC(C(=O)O)c4ccccc43)c3ncc(N4CCC(C)(CNC(=O)OC(C)(C)C)CC4)nc32)cc1.Cl.

What is the InChIKey of 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride?

The InChIKey is DXTFILRTKGDNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N8O4.C36H45N7O5.C35H43N7O5.C24H31N7O.ClH/c1-35(2,3)48-34(46)39-23-36(4)16-19-42(20-17-36)29-21-38-30-31(40-29)44(22-24-11-13-25(47-6)14-12-24)41-32(30)43-18-15-27(33(45)37-5)26-9-7-8-10-28(26)43;1-35(2,3)48-34(45)38-23-36(4)16-19-41(20-17-36)29-21-37-30-31(39-29)43(22-24-11-13-25(46-5)14-12-24)40-32(30)42-18-15-27(33(44)47-6)26-9-7-8-10-28(26)42;1-34(2,3)47-33(45)37-22-35(4)15-18-40(19-16-35)28-20-36-29-30(38-28)42(21-23-10-12-24(46-5)13-11-23)39-31(29)41-17-14-26(32(43)44)25-8-6-7-9-27(25)41;1-24(15-25)8-11-30(12-9-24)20-14-27-21-18(29-20)13-28-22(21)31-10-7-17(23(32)26-2)16-5-3-4-6-19(16)31;/h7-14,21,27H,15-20,22-23H2,1-6H3,(H,37,45)(H,39,46);7-14,21,27H,15-20,22-23H2,1-6H3,(H,38,45);6-13,20,26H,14-19,21-22H2,1-5H3,(H,37,45)(H,43,44);3-6,14,17H,7-13,15,25H2,1-2H3,(H,26,32);1H.

What are the key properties of 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride?

1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride has a molecular weight of 2422.41 g/mol, XLogP of 19.39, 27 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5H-pyrrolo[3,4-b]pyrazin-7-yl]-N-methyl-3,4-dihydro-2H-quinoline-4-carboxamide;tert-butyl N-[[1-[1-[(4-methoxyphenyl)methyl]-3-[4-(methylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-yl]methyl]carbamate;1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylic acid;methyl 1-[1-[(4-methoxyphenyl)methyl]-6-[4-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]pyrazolo[3,4-b]pyrazin-3-yl]-3,4-dihydro-2H-quinoline-4-carboxylate;hydrochloride is sourced from PubChem (CID 158060430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).